#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:45:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063612
loop_
_publ_author_name
'Sen, Charanjeet'
'Singh, Rohit'
'Devi, Swaita'
Niharika,
'Singhaal, Richa'
'Sahoo, Subash Chandra'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Design and synthesis of 2D coordination polymers from isophthalic and
 adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and
 p-NA
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2350
_journal_page_last               2364
_journal_paper_doi               10.1039/D4NJ05061D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C11 H12 Ce O8'
_chemical_formula_sum            'C11 H12 Ce O8'
_chemical_formula_weight         412.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.190(3)
_cell_angle_beta                 107.780(3)
_cell_angle_gamma                107.272(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0312(3)
_cell_length_b                   10.1657(3)
_cell_length_c                   10.6142(4)
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9670
_cell_measurement_theta_min      3.2290
_cell_volume                     676.03(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -4.00   0.50    2.50    --   -9.32  91.00 -79.00   60
  2  ω    -19.00  38.00   0.50    2.50    --    9.60 -91.00 166.00  114
  3  ω    -18.00  30.00   0.50    2.50    --   -9.32  38.00  60.00   96
  4  ω    -54.00  -8.00   0.50    2.50    --   -9.32 125.00 -90.00   92
  5  ω     -4.00  27.00   0.50    2.50    --   -9.32-109.00 115.99   62
  6  ω    -14.00  11.00   0.50    2.50    --    9.60 -99.00-120.00   50
  7  ω    -54.00  22.00   0.50    2.50    --    9.60 -38.00-150.00  152
  8  ω    -30.00  -3.00   0.50    2.50    --    9.60 116.00 -62.27   54
  9  ω     -1.00  31.00   0.50    2.50    --    9.60 -77.00   0.00   64
 10  ω     23.00  49.00   0.50    2.50    --    9.60-125.00 120.00   52
 11  ω    -39.00  19.00   0.50    2.50    --    9.60 -38.00-120.00  116
 12  ω    -35.00  30.00   0.50    2.50    --    9.60 -77.00  30.00  130
 13  ω    -38.00  -7.00   0.50    2.50    --    9.60 126.00  55.17   62
 14  ω    -58.00  21.00   0.50    2.50    --    9.60 -19.00 120.00  158
 15  ω     24.00  56.00   0.50    2.50    --    9.60-125.00 -90.00   64
 16  ω      6.00  31.00   0.50    2.50    --    9.60  57.00 150.00   50
 17  ω    -31.00  -6.00   0.50    2.50    --    9.60 -77.00   0.00   50
 18  ω     -4.00  70.00   0.50    2.50    --    9.60  38.00 150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0958301000
_diffrn_orient_matrix_UB_12      -0.0009581000
_diffrn_orient_matrix_UB_13      0.0471030000
_diffrn_orient_matrix_UB_21      0.0004800000
_diffrn_orient_matrix_UB_22      0.0557264000
_diffrn_orient_matrix_UB_23      0.0455622000
_diffrn_orient_matrix_UB_31      -0.0593973000
_diffrn_orient_matrix_UB_32      -0.0495313000
_diffrn_orient_matrix_UB_33      0.0288754000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9770
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.186
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.007
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+0.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2726
_reflns_number_total             2800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           gjp-i1_auto
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063612
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H O Ce'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.85 with sigma of 0.02
 O7-H7A = O7-H7B
 0.85 with sigma of 0.02
 H8A-H8B
 1.34 with sigma of 0.04
 H7A-H7B
 1.34 with sigma of 0.04
 Ce1-H7A \\sim Ce1-H7B
 with sigma of 0.02
 Ce1-H8A \\sim Ce1-H8B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.815
_oxdiff_exptl_absorpt_empirical_full_min 0.849
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.24493(2) 0.91414(2) 0.07800(2) 0.01841(8) Uani 1 1 d D . . . .
O6 O 0.9604(3) 0.9950(2) 0.1285(2) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.6398(3) 0.9768(2) 0.1200(2) 0.0261(5) Uani 1 1 d . . . . .
O4 O 0.5936(4) 0.8162(2) 0.8380(2) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.5758(4) 0.9467(2) 0.6840(2) 0.0303(5) Uani 1 1 d . . . . .
O1 O 0.2305(5) 0.7450(3) 0.2111(3) 0.0476(8) Uani 1 1 d . . . . .
C9 C 0.8150(5) 0.9622(3) 0.1791(3) 0.0189(6) Uani 1 1 d . . . . .
O8 O -0.1026(4) 0.7183(3) -0.0314(4) 0.0608(9) Uani 1 1 d D . . . .
H8A H -0.211(4) 0.725(4) -0.086(5) 0.091 Uiso 1 1 d D U . . .
H8B H -0.135(6) 0.643(3) -0.002(5) 0.091 Uiso 1 1 d D U . . .
O7 O 0.2849(6) 0.7255(3) -0.0619(4) 0.0736(13) Uani 1 1 d D . . . .
H7A H 0.203(7) 0.643(3) -0.089(6) 0.110 Uiso 1 1 d D U . . .
H7B H 0.380(7) 0.735(4) -0.096(6) 0.110 Uiso 1 1 d D U . . .
C8 C 0.5341(5) 0.8284(4) 0.7146(3) 0.0240(7) Uani 1 1 d . . . . .
O2 O -0.0320(6) 0.5401(3) 0.1436(3) 0.0651(10) Uani 1 1 d . . . . .
C4 C 0.4109(5) 0.7007(3) 0.6059(3) 0.0257(7) Uani 1 1 d . . . . .
C10 C 0.8530(6) 0.9096(4) 0.3094(3) 0.0285(7) Uani 1 1 d . . . . .
H10A H 0.928668 0.844085 0.307970 0.034 Uiso 1 1 calc R U . . .
H10B H 0.717001 0.858984 0.316183 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2169(6) 0.6015(3) 0.3708(3) 0.0296(7) Uani 1 1 d . . . . .
C3 C 0.3404(6) 0.7179(4) 0.4743(4) 0.0278(7) Uani 1 1 d . . . . .
H3 H 0.375499 0.807498 0.454756 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9806(6) 1.0276(4) 0.4339(3) 0.0312(8) Uani 1 1 d . . . . .
H11A H 0.904636 1.092876 0.435886 0.037 Uiso 1 1 calc R U . . .
H11B H 1.116467 1.078618 0.427126 0.037 Uiso 1 1 calc R U . . .
C1 C 0.1319(7) 0.6272(4) 0.2311(4) 0.0392(9) Uani 1 1 d . . . . .
C5 C 0.3639(6) 0.5659(4) 0.6335(4) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.413132 0.553734 0.721989 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1690(6) 0.4674(4) 0.3997(4) 0.0360(9) Uani 1 1 d . . . . .
H7 H 0.085755 0.389424 0.330683 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2449(6) 0.4502(4) 0.5306(4) 0.0365(9) Uani 1 1 d . . . . .
H6 H 0.216003 0.360343 0.549679 0.044 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ce1 O6 69.23(8) 1_455 2_675 ?
O6 Ce1 O5 113.07(7) 1_455 2_675 ?
O6 Ce1 O5 48.27(6) 2_675 2_675 ?
O6 Ce1 O4 72.63(7) 1_455 2_676 ?
O6 Ce1 C9 91.41(7) 1_455 2_675 ?
O6 Ce1 C9 24.18(7) 2_675 2_675 ?
O6 Ce1 C8 102.03(8) 2_675 2_676 ?
O6 Ce1 C8 72.88(8) 1_455 2_676 ?
O5 Ce1 O6 114.12(7) . 2_675 ?
O5 Ce1 O6 145.37(8) . 1_455 ?
O5 Ce1 O5 66.71(8) . 2_675 ?
O5 Ce1 O4 74.56(7) . 2_676 ?
O5 Ce1 C9 90.47(7) . 2_675 ?
O5 Ce1 C9 24.10(7) 2_675 2_675 ?
O5 Ce1 C8 72.79(8) . 2_676 ?
O5 Ce1 C8 96.41(8) 2_675 2_676 ?
O4 Ce1 O6 77.97(7) 2_676 2_675 ?
O4 Ce1 O5 73.37(7) 2_676 2_675 ?
O4 Ce1 C9 74.77(7) 2_676 2_675 ?
O4 Ce1 C8 25.85(8) 2_676 2_676 ?
O3 Ce1 O6 124.55(7) 2_676 2_675 ?
O3 Ce1 O6 75.49(8) 2_676 1_455 ?
O3 Ce1 O5 75.44(8) 2_676 . ?
O3 Ce1 O5 118.98(7) 2_676 2_675 ?
O3 Ce1 O4 50.92(7) 2_676 2_676 ?
O3 Ce1 C9 125.67(8) 2_676 2_675 ?
O3 Ce1 C8 25.08(8) 2_676 2_676 ?
O1 Ce1 O6 95.75(10) . 1_455 ?
O1 Ce1 O6 147.24(9) . 2_675 ?
O1 Ce1 O5 94.93(9) . . ?
O1 Ce1 O5 149.79(10) . 2_675 ?
O1 Ce1 O4 126.61(8) . 2_676 ?
O1 Ce1 O3 75.70(8) . 2_676 ?
O1 Ce1 C9 158.61(9) . 2_675 ?
O1 Ce1 O8 71.74(10) . . ?
O1 Ce1 O7 78.83(12) . . ?
O1 Ce1 C8 100.78(9) . 2_676 ?
O8 Ce1 O6 75.92(9) . 2_675 ?
O8 Ce1 O6 72.52(10) . 1_455 ?
O8 Ce1 O5 107.39(10) . 2_675 ?
O8 Ce1 O5 142.00(10) . . ?
O8 Ce1 O4 141.99(9) . 2_676 ?
O8 Ce1 O3 131.00(11) . 2_676 ?
O8 Ce1 C9 91.40(10) . 2_675 ?
O8 Ce1 C8 143.54(11) . 2_676 ?
O7 Ce1 O6 141.35(10) . 1_455 ?
O7 Ce1 O6 94.81(13) . 2_675 ?
O7 Ce1 O5 73.03(10) . 2_675 ?
O7 Ce1 O5 73.14(10) . . ?
O7 Ce1 O4 140.29(8) . 2_676 ?
O7 Ce1 O3 137.21(13) . 2_676 ?
O7 Ce1 C9 82.99(12) . 2_675 ?
O7 Ce1 O8 69.45(12) . . ?
O7 Ce1 C8 145.76(11) . 2_676 ?
C8 Ce1 C9 100.59(8) 2_676 2_675 ?
Ce1 O6 Ce1 110.77(8) 1_655 2_675 ?
C9 O6 Ce1 97.40(17) . 2_675 ?
C9 O6 Ce1 142.8(2) . 1_655 ?
Ce1 O5 Ce1 113.29(8) . 2_675 ?
C9 O5 Ce1 149.8(2) . . ?
C9 O5 Ce1 95.26(17) . 2_675 ?
C8 O4 Ce1 92.14(19) . 2_676 ?
C8 O3 Ce1 96.27(19) . 2_676 ?
C1 O1 Ce1 149.5(3) . . ?
O6 C9 Ce1 58.42(15) . 2_675 ?
O6 C9 C10 120.5(3) . . ?
O5 C9 Ce1 60.64(15) . 2_675 ?
O5 C9 O6 119.0(3) . . ?
O5 C9 C10 120.5(3) . . ?
C10 C9 Ce1 176.8(2) . 2_675 ?
Ce1 O8 H8A 125(3) . . ?
Ce1 O8 H8B 123(3) . . ?
H8A O8 H8B 110(4) . . ?
Ce1 O7 H7A 127(3) . . ?
Ce1 O7 H7B 126(3) . . ?
H7A O7 H7B 107(4) . . ?
O4 C8 Ce1 62.01(17) . 2_676 ?
O4 C8 C4 119.9(3) . . ?
O3 C8 Ce1 58.65(17) . 2_676 ?
O3 C8 O4 120.6(3) . . ?
O3 C8 C4 119.4(3) . . ?
C4 C8 Ce1 176.5(2) . 2_676 ?
C3 C4 C8 118.5(3) . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 C8 122.1(3) . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 113.0(3) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C3 C2 C1 117.7(3) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 122.3(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C10 C11 C11 112.5(4) . 2_776 ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C11 C11 H11A 109.1 2_776 . ?
C11 C11 H11B 109.1 2_776 . ?
H11A C11 H11B 107.8 . . ?
O1 C1 C2 115.4(3) . . ?
O2 C1 O1 123.0(4) . . ?
O2 C1 C2 121.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O6 2.553(2) 1_455 ?
Ce1 O6 2.639(2) 2_675 ?
Ce1 O5 2.689(2) 2_675 ?
Ce1 O5 2.541(2) . ?
Ce1 O4 2.586(2) 2_676 ?
Ce1 O3 2.515(2) 2_676 ?
Ce1 O1 2.321(2) . ?
Ce1 C9 3.072(3) 2_675 ?
Ce1 O8 2.499(3) . ?
Ce1 O7 2.454(3) . ?
Ce1 C8 2.927(3) 2_676 ?
O6 C9 1.269(4) . ?
O5 C9 1.260(4) . ?
O4 C8 1.277(4) . ?
O3 C8 1.248(4) . ?
O1 C1 1.266(4) . ?
C9 C10 1.504(4) . ?
O8 H8A 0.833(19) . ?
O8 H8B 0.843(19) . ?
O7 H7A 0.829(19) . ?
O7 H7B 0.836(19) . ?
C8 C4 1.488(5) . ?
O2 C1 1.251(5) . ?
C4 C3 1.378(5) . ?
C4 C5 1.392(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.530(5) . ?
C2 C3 1.391(5) . ?
C2 C1 1.498(5) . ?
C2 C7 1.390(5) . ?
C3 H3 0.9300 . ?
C11 C11 1.535(6) 2_776 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(5) . ?
C6 H6 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O6 C9 Ce1 -139.8(3) 1_655 . . 2_675 ?
Ce1 O6 C9 O5 -137.6(3) 1_655 . . . ?
Ce1 O6 C9 O5 2.2(3) 2_675 . . . ?
Ce1 O6 C9 C10 43.7(5) 1_655 . . . ?
Ce1 O6 C9 C10 -176.5(2) 2_675 . . . ?
Ce1 O5 C9 Ce1 161.1(4) . . . 2_675 ?
Ce1 O5 C9 O6 158.9(3) . . . . ?
Ce1 O5 C9 O6 -2.2(3) 2_675 . . . ?
Ce1 O5 C9 C10 -22.3(6) . . . . ?
Ce1 O5 C9 C10 176.6(3) 2_675 . . . ?
Ce1 O4 C8 O3 2.3(3) 2_676 . . . ?
Ce1 O4 C8 C4 -176.7(3) 2_676 . . . ?
Ce1 O3 C8 O4 -2.4(3) 2_676 . . . ?
Ce1 O3 C8 C4 176.6(3) 2_676 . . . ?
Ce1 O1 C1 O2 10.3(9) . . . . ?
Ce1 O1 C1 C2 -166.1(4) . . . . ?
O6 C9 C10 C11 79.1(4) . . . . ?
O5 C9 C10 C11 -99.6(4) . . . . ?
O4 C8 C4 C3 176.9(3) . . . . ?
O4 C8 C4 C5 -2.5(5) . . . . ?
O3 C8 C4 C3 -2.1(5) . . . . ?
O3 C8 C4 C5 178.5(3) . . . . ?
C9 C10 C11 C11 -179.7(4) . . . 2_776 ?
C8 C4 C3 C2 -177.2(3) . . . . ?
C8 C4 C5 C6 178.4(3) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C2 C7 C6 C5 1.6(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C3 C2 C1 O1 21.3(6) . . . . ?
C3 C2 C1 O2 -155.2(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C1 C2 C7 C6 -177.6(4) . . . . ?
C5 C4 C3 C2 2.3(5) . . . . ?
C7 C2 C3 C4 -1.6(5) . . . . ?
C7 C2 C1 O1 -161.4(4) . . . . ?
C7 C2 C1 O2 22.1(7) . . . . ?
